'Reviews in Computational Chemistry' ist ein unverzichtbares Nachschlagewerk - ein Mu? uberall dort in der Chemie, wo Molekulmodellierung als selbstverstandlicher Ansatz zur Problemlosung genutzt wird. Die Reihe verfolgt die zahlreichen Entwicklungen in der Computerchemie. Sie bringt Beitrage, mit denen der Leser Probleme erkennen und losen kann. Gleichzeitig kann er damit Schlusselarbeiten rasch ausfindig machen. Ziel des dritten Bandes ist die Problemlosung von Computermethoden und der Nachweis von Schlusselarbeiten. Das Werk zahlt die wichtigsten Konzepte auf und erlautert sie eingehend: - Mathematische Grundlagen - Grundlegende Strukturen der Vereinfachung - Methoden der Modellierung Das Buch ist somit gleicherma?en eine Hilfe fur den Praktiker und ein Kurs fur Neulinge auf dem Gebiet

Volume 3 of Computational Chemistry: Reviews of Current Trends adds well to the first two volumes of the series, presenting results of current developments in the methodologies and the applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, as well as recent developments in quantum-chemical modeling of the interaction of solute and solvent.The book also features a review of recent developments and applications of the model-core-potential method. The application of computational methods to gas-phase chemical reactions is discussed. In particular, stratospheric bromine chemistry and its relationship to depletion of stratospheric ozone is examined by theoretical methods. Also, fundamental phenomena of bonding in gas-phase radical-sulfur compounds are presented.Finally, the book gives a review of a hot area — chemistry on the Internet. In addition to a survey of relevant chemistry Internet resources, an overview of the current state of Internet application is provided.

THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY. FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library."-JOURNAL OF COMPUTATIONAL CHEMISTRY. "These reviews are becoming regarded as the standard reference among both specialists and novices in the expanding field of computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. "[This book is] written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own."-JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCE.

Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society

An "Computational Chemistry" führt heute in den meisten Disziplinen chemischer Forschung kaum noch ein Weg vorbei. Die Bände 8 und 9 der erfolgreichen Reihe 'Reviews in Computational Chemistry' helfen Ihnen durch ihr gewohnt verständliches, mathematisch nicht überladenes Konzept, den Überblick über Methoden und Programmen zu behalten - gerade dann, wenn Sie sich nicht täglich mit Quantenchemie und Großrechnern beschäftigen! Schritt für Schritt werden Hintergründe und Theorie von Molecular Modeling, CAMD, Quantenchemie, Molekülmechanik und -dynamik sowie Struktur-Aktivitäts-Beziehungen (QSAR) erklärt, Anwendungsgebiete, Vor- und Nachteile diskutiert. Der Interessent findet aktuellste Literaturangaben. - Nicht nur für Bibliotheken geeignet!

Auch Band 19 dieser seit Jahren bewährten und erfolgreichen Reihe führt Neueinsteiger in moderne Forschungsgebiete der Computerchemie ein und hilft Fachleuten, auf dem Laufenden zu bleiben. - international renommierte Fachleute diskutieren Themen aus den Bereichen Molecular modeling, Quantenchemie, computergestütztes Moleküldesign (CAMD), Molekülmechanik und -dynamik sowie QSAR (Quantitative Struktur-Reaktivitäts-Beziehungen) - ausführliche Autoren- und Sachregister erleichtern die Orientierung - Beiträge sind allgemein verständlich geschrieben und enthalten nur das notwendige Minimum an mathematischen Formalismen; dadurch ist die Reihe auch geeignet für Leser, die sich nicht hauptsächlich mit den genannten Fachgebieten beschäftigen

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY